CID 5276696

Schembl15058746

Structural Information

Molecular Formula
C20H22N4O2
SMILES
C1CN(CCC1CC2=CC=CC=C2)CN3C(=O)OC(=N3)C4=CC=NC=C4
InChI
InChI=1S/C20H22N4O2/c25-20-24(22-19(26-20)18-6-10-21-11-7-18)15-23-12-8-17(9-13-23)14-16-4-2-1-3-5-16/h1-7,10-11,17H,8-9,12-15H2
InChIKey
TUPASHMDVHCAJS-UHFFFAOYSA-N
Compound name
3-[(4-benzylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

350.1743 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18158 184.3
[M+Na]+ 373.16352 190.6
[M-H]- 349.16702 191.6
[M+NH4]+ 368.20812 191.1
[M+K]+ 389.13746 185.2
[M+H-H2O]+ 333.17156 171.3
[M+HCOO]- 395.17250 199.6
[M+CH3COO]- 409.18815 192.9
[M+Na-2H]- 371.14897 185.6
[M]+ 350.17375 182.2
[M]- 350.17485 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe